REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zzd_1_G DATA FIRST_RESID 7 DATA SEQUENCE KPVWDRTHHA KMATGIGDPQ CFKGMAGKSK FNVGDRVRIK DLPDLFYTRT DATA SEQUENCE MTYTRGATGT IVRLVYESPA AEDEAFGNEE NVEWFYSIVF AQKDLWPEYS DATA SEQUENCE DTFANDTLET EIPERYLEKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.555 176.600 -0.075 0.000 0.988 7 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 7 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 8 P HA 0.166 nan 4.420 nan 0.000 0.264 8 P C -0.603 176.506 177.300 -0.318 0.000 1.183 8 P CA -0.035 62.901 63.100 -0.273 0.000 0.763 8 P CB 0.584 32.087 31.700 -0.328 0.000 0.807 9 V N 3.314 122.981 119.914 -0.412 0.000 2.448 9 V HA 0.308 4.428 4.120 0.001 0.000 0.295 9 V C -0.641 175.186 176.094 -0.445 0.000 1.025 9 V CA -0.547 61.586 62.300 -0.279 0.000 0.859 9 V CB 1.091 32.834 31.823 -0.135 0.000 0.988 9 V HN 0.567 nan 8.190 nan 0.000 0.431 10 W N 2.318 123.620 121.300 0.003 0.000 2.390 10 W HA 0.422 5.082 4.660 0.001 0.000 0.312 10 W C 0.268 176.795 176.519 0.013 0.000 1.123 10 W CA -0.494 56.854 57.345 0.005 0.000 1.202 10 W CB 0.734 30.195 29.460 0.001 0.000 1.251 10 W HN 0.460 nan 8.180 nan 0.000 0.511 11 D N 3.172 123.692 120.400 0.201 0.000 2.374 11 D HA 0.089 4.729 4.640 0.001 0.000 0.240 11 D C 0.806 177.217 176.300 0.185 0.000 1.229 11 D CA 0.099 54.189 54.000 0.151 0.000 0.895 11 D CB 0.647 41.515 40.800 0.114 0.000 1.046 11 D HN 0.422 nan 8.370 nan 0.000 0.498 12 R N 1.560 122.152 120.500 0.153 0.000 2.310 12 R HA 0.030 4.370 4.340 0.001 0.000 0.202 12 R C 1.398 177.766 176.300 0.114 0.000 0.933 12 R CA 0.583 56.760 56.100 0.128 0.000 1.054 12 R CB 0.358 30.717 30.300 0.097 0.000 0.985 12 R HN 0.432 nan 8.270 nan 0.000 0.489 13 T N -3.818 110.808 114.554 0.120 0.000 2.985 13 T HA -0.003 4.348 4.350 0.001 0.000 0.254 13 T C 1.611 176.370 174.700 0.098 0.000 1.021 13 T CA -0.133 62.020 62.100 0.089 0.000 0.957 13 T CB -0.051 68.851 68.868 0.057 0.000 1.047 13 T HN 0.201 nan 8.240 nan 0.000 0.511 14 H N 1.328 120.441 119.070 0.073 0.000 2.265 14 H HA -0.252 4.304 4.556 0.001 0.000 0.295 14 H C 2.232 177.607 175.328 0.078 0.000 1.084 14 H CA 2.599 58.692 56.048 0.074 0.000 1.261 14 H CB -0.485 29.336 29.762 0.098 0.000 1.360 14 H HN 0.563 nan 8.280 nan 0.000 0.487 15 H N 0.256 119.331 119.070 0.009 0.000 2.321 15 H HA -0.054 4.503 4.556 0.001 0.000 0.300 15 H C 2.312 177.564 175.328 -0.127 0.000 1.087 15 H CA 2.250 58.262 56.048 -0.059 0.000 1.319 15 H CB -0.479 29.317 29.762 0.057 0.000 1.379 15 H HN 0.452 nan 8.280 nan 0.000 0.501 16 A N 0.783 123.558 122.820 -0.074 0.000 1.902 16 A HA -0.181 4.139 4.320 0.001 0.000 0.217 16 A C 2.270 179.745 177.584 -0.183 0.000 1.181 16 A CA 1.834 53.791 52.037 -0.134 0.000 0.623 16 A CB -0.398 18.582 19.000 -0.034 0.000 0.818 16 A HN 0.498 nan 8.150 nan 0.000 0.443 17 K N -0.947 119.355 120.400 -0.164 0.000 2.097 17 K HA -0.122 4.198 4.320 0.001 0.000 0.206 17 K C 2.153 178.617 176.600 -0.226 0.000 1.049 17 K CA 1.709 57.899 56.287 -0.162 0.000 0.933 17 K CB -0.270 32.155 32.500 -0.125 0.000 0.717 17 K HN 0.751 nan 8.250 nan 0.000 0.442 18 M N -0.667 118.730 119.600 -0.338 0.000 2.334 18 M HA 0.044 4.525 4.480 0.001 0.000 0.266 18 M C 1.807 177.879 176.300 -0.380 0.000 1.082 18 M CA 1.522 56.602 55.300 -0.367 0.000 1.141 18 M CB 0.214 32.527 32.600 -0.479 0.000 1.380 18 M HN 0.021 nan 8.290 nan 0.000 0.440 19 A N -0.011 122.540 122.820 -0.450 0.000 2.197 19 A HA 0.229 4.549 4.320 0.001 0.000 0.210 19 A C 0.863 178.283 177.584 -0.274 0.000 1.180 19 A CA 0.159 51.942 52.037 -0.423 0.000 0.846 19 A CB -0.508 18.129 19.000 -0.606 0.000 0.884 19 A HN 0.450 nan 8.150 nan 0.000 0.487 20 T N 0.725 115.144 114.554 -0.224 0.000 2.908 20 T HA 0.374 4.725 4.350 0.001 0.000 0.301 20 T C 1.433 176.059 174.700 -0.125 0.000 1.019 20 T CA 1.308 63.319 62.100 -0.148 0.000 1.152 20 T CB 0.442 69.240 68.868 -0.116 0.000 0.966 20 T HN 1.353 nan 8.240 nan 0.000 0.540 21 G N 2.645 111.385 108.800 -0.100 0.000 2.184 21 G HA2 -0.270 3.690 3.960 0.001 0.000 0.264 21 G HA3 -0.270 3.690 3.960 0.001 0.000 0.264 21 G C 0.701 175.548 174.900 -0.089 0.000 0.975 21 G CA 0.581 45.632 45.100 -0.082 0.000 0.642 21 G HN 0.713 nan 8.290 nan 0.000 0.536 22 I N -0.474 120.026 120.570 -0.117 0.000 3.873 22 I HA 0.530 4.700 4.170 0.001 0.000 0.284 22 I C 1.452 177.492 176.117 -0.128 0.000 1.186 22 I CA 0.764 61.991 61.300 -0.123 0.000 1.362 22 I CB 0.651 38.557 38.000 -0.157 0.000 1.432 22 I HN 1.067 nan 8.210 nan 0.000 0.454 23 G N 1.544 110.249 108.800 -0.160 0.000 2.603 23 G HA2 -0.093 3.867 3.960 0.001 0.000 0.686 23 G HA3 -0.093 3.867 3.960 0.001 0.000 0.686 23 G C -1.723 173.066 174.900 -0.186 0.000 1.286 23 G CA -0.577 44.437 45.100 -0.145 0.000 0.871 23 G HN 0.206 nan 8.290 nan 0.000 0.568 24 D N 0.064 120.384 120.400 -0.133 0.000 2.629 24 D HA 0.636 5.276 4.640 0.001 0.000 0.250 24 D C -0.853 175.373 176.300 -0.124 0.000 1.126 24 D CA -1.619 52.322 54.000 -0.099 0.000 0.852 24 D CB 1.980 42.801 40.800 0.034 0.000 1.335 24 D HN 0.227 nan 8.370 nan 0.000 0.518 25 P HA 0.048 nan 4.420 nan 0.000 0.255 25 P C 0.589 177.857 177.300 -0.053 0.000 1.301 25 P CA 0.186 63.251 63.100 -0.058 0.000 0.817 25 P CB 0.696 32.220 31.700 -0.294 0.000 1.259 26 Q N 0.291 120.022 119.800 -0.115 0.000 2.152 26 Q HA -0.161 4.180 4.340 0.001 0.000 0.206 26 Q C 2.321 178.224 176.000 -0.161 0.000 0.985 26 Q CA 2.166 57.908 55.803 -0.102 0.000 0.863 26 Q CB -1.420 27.260 28.738 -0.097 0.000 0.904 26 Q HN 0.543 nan 8.270 nan 0.000 0.422 27 C N -1.372 117.739 119.300 -0.315 0.000 2.430 27 C HA 0.002 4.463 4.460 0.001 0.000 0.288 27 C C 1.584 176.275 174.990 -0.499 0.000 1.448 27 C CA -0.217 58.523 59.018 -0.463 0.000 1.784 27 C CB -1.380 25.961 27.740 -0.665 0.000 1.776 27 C HN 0.264 nan 8.230 nan 0.000 0.547 28 F N 0.889 120.790 119.950 -0.080 0.000 2.695 28 F HA 0.337 4.864 4.527 0.001 0.000 0.303 28 F C 1.277 177.013 175.800 -0.106 0.000 1.091 28 F CA -0.581 57.374 58.000 -0.075 0.000 1.300 28 F CB -0.381 38.575 39.000 -0.072 0.000 1.071 28 F HN 0.092 nan 8.300 nan 0.000 0.578 29 K N 0.599 121.010 120.400 0.019 0.000 2.524 29 K HA 0.245 4.566 4.320 0.001 0.000 0.279 29 K C 1.396 177.984 176.600 -0.020 0.000 0.993 29 K CA 1.182 57.451 56.287 -0.030 0.000 1.030 29 K CB 0.073 32.562 32.500 -0.017 0.000 0.891 29 K HN 0.432 nan 8.250 nan 0.000 0.488 30 G N 3.712 112.486 108.800 -0.043 0.000 2.205 30 G HA2 -0.310 3.651 3.960 0.001 0.000 0.261 30 G HA3 -0.310 3.651 3.960 0.001 0.000 0.261 30 G C 0.698 175.606 174.900 0.013 0.000 0.980 30 G CA 0.615 45.723 45.100 0.014 0.000 0.632 30 G HN 0.657 nan 8.290 nan 0.000 0.533 31 M N 0.326 119.922 119.600 -0.007 0.000 2.558 31 M HA 0.346 4.827 4.480 0.001 0.000 0.255 31 M C 2.549 178.849 176.300 -0.001 0.000 1.113 31 M CA 1.233 56.548 55.300 0.025 0.000 1.097 31 M CB 0.187 32.837 32.600 0.084 0.000 1.426 31 M HN 0.441 nan 8.290 nan 0.000 0.488 32 A N 0.415 123.185 122.820 -0.082 0.000 2.147 32 A HA 0.485 4.805 4.320 0.001 0.000 0.211 32 A C 1.387 179.040 177.584 0.116 0.000 1.160 32 A CA 0.795 52.796 52.037 -0.059 0.000 0.781 32 A CB -0.415 18.367 19.000 -0.363 0.000 0.842 32 A HN 0.533 nan 8.150 nan 0.000 0.475 33 G N -0.260 108.632 108.800 0.153 0.000 2.542 33 G HA2 -0.257 3.704 3.960 0.001 0.000 0.235 33 G HA3 -0.257 3.704 3.960 0.001 0.000 0.235 33 G C -0.028 175.081 174.900 0.348 0.000 1.286 33 G CA 0.041 45.261 45.100 0.201 0.000 0.904 33 G HN 0.678 nan 8.290 nan 0.000 0.577 34 K N 0.825 121.364 120.400 0.230 0.000 2.322 34 K HA 0.498 4.818 4.320 0.001 0.000 0.283 34 K C 1.138 177.825 176.600 0.146 0.000 1.042 34 K CA 0.383 56.772 56.287 0.170 0.000 0.958 34 K CB 0.304 32.842 32.500 0.064 0.000 0.984 34 K HN 1.039 nan 8.250 nan 0.000 0.473 35 S N 3.016 118.661 115.700 -0.092 0.000 2.562 35 S HA 0.042 4.513 4.470 0.001 0.000 0.281 35 S C 0.895 175.429 174.600 -0.110 0.000 1.333 35 S CA -0.402 57.641 58.200 -0.261 0.000 1.052 35 S CB 1.547 64.229 63.200 -0.863 0.000 0.884 35 S HN 0.826 nan 8.310 nan 0.000 0.506 36 K N 1.153 121.513 120.400 -0.068 0.000 2.228 36 K HA 0.133 4.453 4.320 0.001 0.000 0.202 36 K C -0.682 175.489 176.600 -0.715 0.000 1.051 36 K CA 0.654 56.692 56.287 -0.414 0.000 0.960 36 K CB 0.021 32.185 32.500 -0.559 0.000 0.743 36 K HN 0.673 nan 8.250 nan 0.000 0.458 37 F N -0.393 119.537 119.950 -0.033 0.000 2.611 37 F HA 0.381 4.909 4.527 0.001 0.000 0.324 37 F C -0.420 175.357 175.800 -0.038 0.000 1.061 37 F CA -1.099 56.825 58.000 -0.126 0.000 0.954 37 F CB 1.685 40.446 39.000 -0.399 0.000 1.301 37 F HN -0.164 nan 8.300 nan 0.000 0.482 38 N N -1.095 117.686 118.700 0.136 0.000 2.380 38 N HA 0.585 5.326 4.740 0.001 0.000 0.290 38 N C -1.698 173.840 175.510 0.047 0.000 1.236 38 N CA -1.015 52.069 53.050 0.057 0.000 0.780 38 N CB 2.027 40.515 38.487 0.002 0.000 1.438 38 N HN 0.182 nan 8.380 nan 0.000 0.491 39 V N 1.072 121.000 119.914 0.024 0.000 2.617 39 V HA 0.211 4.331 4.120 0.001 0.000 0.304 39 V C 1.393 177.481 176.094 -0.010 0.000 1.040 39 V CA 1.812 64.118 62.300 0.010 0.000 1.149 39 V CB 0.136 31.960 31.823 0.002 0.000 0.914 39 V HN 1.082 nan 8.190 nan 0.000 0.487 40 G N 3.838 112.621 108.800 -0.028 0.000 2.254 40 G HA2 -0.181 3.779 3.960 0.001 0.000 0.225 40 G HA3 -0.181 3.779 3.960 0.001 0.000 0.225 40 G C -0.036 174.834 174.900 -0.050 0.000 1.003 40 G CA -0.012 45.066 45.100 -0.037 0.000 0.622 40 G HN 0.664 nan 8.290 nan 0.000 0.507 41 D N 1.411 121.781 120.400 -0.050 0.000 2.414 41 D HA 0.434 5.075 4.640 0.001 0.000 0.242 41 D C 0.829 177.050 176.300 -0.131 0.000 1.129 41 D CA 0.161 54.125 54.000 -0.060 0.000 0.885 41 D CB 0.497 41.290 40.800 -0.012 0.000 1.198 41 D HN 0.177 nan 8.370 nan 0.000 0.437 42 R N 1.212 121.641 120.500 -0.118 0.000 2.265 42 R HA 0.428 4.768 4.340 0.001 0.000 0.319 42 R C -0.435 175.745 176.300 -0.199 0.000 1.006 42 R CA -0.672 55.338 56.100 -0.150 0.000 0.880 42 R CB 1.009 31.251 30.300 -0.096 0.000 1.077 42 R HN 0.292 nan 8.270 nan 0.000 0.454 43 V N 0.014 119.764 119.914 -0.273 0.000 2.876 43 V HA 0.639 4.760 4.120 0.001 0.000 0.312 43 V C -0.209 175.760 176.094 -0.208 0.000 1.085 43 V CA -1.274 60.826 62.300 -0.333 0.000 0.945 43 V CB 2.534 33.985 31.823 -0.619 0.000 1.017 43 V HN 0.711 nan 8.190 nan 0.000 0.428 44 R N 2.825 123.235 120.500 -0.151 0.000 2.532 44 R HA 0.653 4.994 4.340 0.001 0.000 0.295 44 R C -0.975 175.294 176.300 -0.051 0.000 0.968 44 R CA -0.933 55.131 56.100 -0.061 0.000 0.916 44 R CB 1.511 31.786 30.300 -0.041 0.000 1.124 44 R HN 0.775 nan 8.270 nan 0.000 0.463 45 I N 4.366 124.939 120.570 0.006 0.000 2.337 45 I HA 0.152 4.323 4.170 0.001 0.000 0.291 45 I C 0.284 176.417 176.117 0.026 0.000 1.046 45 I CA -0.199 61.112 61.300 0.020 0.000 1.324 45 I CB 0.783 38.787 38.000 0.007 0.000 1.409 45 I HN 0.529 nan 8.210 nan 0.000 0.494 46 K N 4.035 124.472 120.400 0.063 0.000 2.326 46 K HA 0.039 4.360 4.320 0.001 0.000 0.275 46 K C 0.067 176.722 176.600 0.091 0.000 1.018 46 K CA -0.289 56.027 56.287 0.049 0.000 0.962 46 K CB 0.706 33.215 32.500 0.015 0.000 0.953 46 K HN 0.346 nan 8.250 nan 0.000 0.475 47 D N 4.026 124.449 120.400 0.038 0.000 2.631 47 D HA 0.103 4.743 4.640 0.001 0.000 0.227 47 D C -0.425 175.895 176.300 0.035 0.000 1.146 47 D CA -0.189 53.834 54.000 0.038 0.000 1.009 47 D CB -0.258 40.543 40.800 0.001 0.000 1.057 47 D HN 0.305 nan 8.370 nan 0.000 0.509 48 L N 2.037 123.302 121.223 0.070 0.000 2.452 48 L HA 0.303 4.644 4.340 0.001 0.000 0.267 48 L C -1.523 175.361 176.870 0.024 0.000 1.188 48 L CA -1.756 53.081 54.840 -0.004 0.000 0.821 48 L CB -0.009 41.962 42.059 -0.146 0.000 1.102 48 L HN 0.139 nan 8.230 nan 0.000 0.470 49 P HA -0.041 nan 4.420 nan 0.000 0.265 49 P C -0.613 176.687 177.300 -0.000 0.000 1.187 49 P CA 0.123 63.207 63.100 -0.026 0.000 0.766 49 P CB 0.367 32.034 31.700 -0.056 0.000 0.820 50 D N 1.730 122.125 120.400 -0.010 0.000 2.501 50 D HA 0.070 4.711 4.640 0.001 0.000 0.224 50 D C 0.157 176.453 176.300 -0.006 0.000 1.202 50 D CA -0.365 53.645 54.000 0.017 0.000 0.829 50 D CB -0.614 40.196 40.800 0.017 0.000 1.023 50 D HN 0.069 nan 8.370 nan 0.000 0.499 51 L N 0.878 122.034 121.223 -0.113 0.000 2.578 51 L HA 0.068 4.408 4.340 0.001 0.000 0.279 51 L C 0.400 177.176 176.870 -0.156 0.000 1.227 51 L CA 0.794 55.450 54.840 -0.305 0.000 0.900 51 L CB -0.536 41.156 42.059 -0.611 0.000 1.144 51 L HN 0.082 nan 8.230 nan 0.000 0.496 52 F N 2.026 122.056 119.950 0.134 0.000 2.586 52 F HA -0.336 4.191 4.527 0.001 0.000 0.638 52 F C 0.018 176.053 175.800 0.393 0.000 0.493 52 F CA 1.860 59.993 58.000 0.222 0.000 0.761 52 F CB -1.929 37.179 39.000 0.179 0.000 1.635 52 F HN 0.620 nan 8.300 nan 0.000 0.259 53 Y N -0.970 119.539 120.300 0.349 0.000 2.573 53 Y HA 0.493 5.043 4.550 0.001 0.000 0.328 53 Y C -0.424 175.604 175.900 0.212 0.000 1.170 53 Y CA -0.594 57.679 58.100 0.289 0.000 1.078 53 Y CB 1.728 40.437 38.460 0.415 0.000 1.341 53 Y HN 0.151 nan 8.280 nan 0.000 0.459 54 T N 4.238 118.520 114.554 -0.454 0.000 2.907 54 T HA 0.455 4.806 4.350 0.001 0.000 0.344 54 T C -0.917 173.454 174.700 -0.548 0.000 1.675 54 T CA -0.634 61.250 62.100 -0.359 0.000 1.076 54 T CB 1.138 69.942 68.868 -0.107 0.000 1.483 54 T HN 0.768 nan 8.240 nan 0.000 0.487 55 R N 1.390 121.663 120.500 -0.378 0.000 2.596 55 R HA 0.232 4.572 4.340 0.001 0.000 0.369 55 R C -0.335 175.802 176.300 -0.271 0.000 1.042 55 R CA -0.216 55.717 56.100 -0.278 0.000 1.120 55 R CB 0.933 31.147 30.300 -0.143 0.000 1.353 55 R HN 0.469 nan 8.270 nan 0.000 0.564 56 T N 2.236 116.546 114.554 -0.406 0.000 2.929 56 T HA 0.276 4.627 4.350 0.001 0.000 0.331 56 T C 0.016 174.454 174.700 -0.435 0.000 1.120 56 T CA -0.567 61.200 62.100 -0.555 0.000 0.973 56 T CB 0.524 68.695 68.868 -1.162 0.000 1.036 56 T HN -0.070 nan 8.240 nan 0.000 0.502 57 M N 2.012 121.358 119.600 -0.425 0.000 2.240 57 M HA 0.005 4.486 4.480 0.001 0.000 0.346 57 M C 1.966 178.010 176.300 -0.427 0.000 1.236 57 M CA 0.616 55.651 55.300 -0.442 0.000 0.986 57 M CB -0.223 31.926 32.600 -0.751 0.000 1.786 57 M HN 0.415 nan 8.290 nan 0.000 0.457 58 T N 1.801 116.224 114.554 -0.218 0.000 2.759 58 T HA -0.198 4.152 4.350 0.001 0.000 0.269 58 T C 1.353 175.975 174.700 -0.129 0.000 1.042 58 T CA 2.026 64.049 62.100 -0.128 0.000 1.140 58 T CB -0.570 68.287 68.868 -0.019 0.000 0.864 58 T HN 0.766 nan 8.240 nan 0.000 0.455 59 Y N 2.247 122.493 120.300 -0.091 0.000 2.569 59 Y HA -0.036 4.514 4.550 0.001 0.000 0.293 59 Y C 2.264 177.935 175.900 -0.381 0.000 1.144 59 Y CA 1.013 59.012 58.100 -0.169 0.000 1.321 59 Y CB -1.462 37.002 38.460 0.006 0.000 0.982 59 Y HN 0.251 nan 8.280 nan 0.000 0.558 60 T N -2.683 111.528 114.554 -0.573 0.000 3.037 60 T HA 0.188 4.539 4.350 0.001 0.000 0.251 60 T C 0.762 175.234 174.700 -0.380 0.000 1.079 60 T CA -0.481 61.244 62.100 -0.625 0.000 1.067 60 T CB -0.151 68.296 68.868 -0.701 0.000 0.948 60 T HN 0.029 nan 8.240 nan 0.000 0.496 61 R N 1.856 122.199 120.500 -0.261 0.000 2.504 61 R HA 0.349 4.689 4.340 0.001 0.000 0.291 61 R C 1.659 177.889 176.300 -0.118 0.000 0.974 61 R CA 0.701 56.713 56.100 -0.147 0.000 1.077 61 R CB -1.007 29.234 30.300 -0.099 0.000 0.926 61 R HN 0.621 nan 8.270 nan 0.000 0.407 62 G N 0.579 109.334 108.800 -0.075 0.000 2.179 62 G HA2 -0.315 3.645 3.960 0.001 0.000 0.260 62 G HA3 -0.315 3.645 3.960 0.001 0.000 0.260 62 G C 0.294 175.158 174.900 -0.059 0.000 0.977 62 G CA 0.308 45.374 45.100 -0.056 0.000 0.641 62 G HN 0.912 nan 8.290 nan 0.000 0.533 63 A N -0.349 122.422 122.820 -0.082 0.000 2.286 63 A HA 0.811 5.131 4.320 0.001 0.000 0.286 63 A C 0.411 178.065 177.584 0.118 0.000 1.097 63 A CA 0.770 52.780 52.037 -0.045 0.000 0.821 63 A CB 0.873 19.735 19.000 -0.231 0.000 1.076 63 A HN 0.691 nan 8.150 nan 0.000 0.490 64 T N 0.533 115.169 114.554 0.136 0.000 2.823 64 T HA 0.683 5.033 4.350 0.001 0.000 0.279 64 T C 0.329 175.073 174.700 0.075 0.000 0.998 64 T CA 0.220 62.370 62.100 0.082 0.000 0.994 64 T CB 1.656 70.522 68.868 -0.003 0.000 0.960 64 T HN 1.161 nan 8.240 nan 0.000 0.448 65 G N 1.018 109.701 108.800 -0.195 0.000 2.866 65 G HA2 0.663 4.624 3.960 0.001 0.000 0.289 65 G HA3 0.663 4.624 3.960 0.001 0.000 0.289 65 G C -1.207 173.458 174.900 -0.391 0.000 1.396 65 G CA -0.655 44.140 45.100 -0.508 0.000 0.848 65 G HN 0.608 nan 8.290 nan 0.000 0.515 66 T N 0.895 115.222 114.554 -0.377 0.000 2.797 66 T HA 0.465 4.815 4.350 0.001 0.000 0.279 66 T C 0.189 174.741 174.700 -0.247 0.000 0.991 66 T CA -0.131 61.818 62.100 -0.251 0.000 0.979 66 T CB 1.289 70.059 68.868 -0.162 0.000 0.943 66 T HN 0.344 nan 8.240 nan 0.000 0.444 67 I N 3.561 124.010 120.570 -0.202 0.000 2.533 67 I HA 0.081 4.252 4.170 0.001 0.000 0.284 67 I C 1.385 177.464 176.117 -0.064 0.000 1.109 67 I CA -0.032 61.189 61.300 -0.131 0.000 1.412 67 I CB 1.019 38.956 38.000 -0.107 0.000 1.396 67 I HN 0.540 nan 8.210 nan 0.000 0.543 68 V N 3.003 122.896 119.914 -0.036 0.000 3.605 68 V HA 0.412 4.533 4.120 0.001 0.000 0.284 68 V C 0.472 176.574 176.094 0.014 0.000 1.386 68 V CA -0.075 62.215 62.300 -0.016 0.000 1.053 68 V CB -0.082 31.728 31.823 -0.022 0.000 0.857 68 V HN 0.874 nan 8.190 nan 0.000 0.436 69 R N -0.128 120.395 120.500 0.038 0.000 2.644 69 R HA 0.490 4.830 4.340 0.001 0.000 0.257 69 R C -2.396 173.935 176.300 0.052 0.000 1.082 69 R CA -0.751 55.374 56.100 0.042 0.000 0.927 69 R CB 1.717 32.041 30.300 0.041 0.000 1.258 69 R HN 0.212 nan 8.270 nan 0.000 0.459 70 L N 5.268 126.496 121.223 0.007 0.000 2.270 70 L HA 0.210 4.551 4.340 0.001 0.000 0.286 70 L C 1.360 178.257 176.870 0.045 0.000 1.059 70 L CA 0.041 54.836 54.840 -0.076 0.000 0.839 70 L CB 1.558 43.455 42.059 -0.270 0.000 1.221 70 L HN 0.667 nan 8.230 nan 0.000 0.431 71 V N 2.517 122.409 119.914 -0.036 0.000 2.379 71 V HA 0.075 4.196 4.120 0.001 0.000 0.245 71 V C 0.223 176.355 176.094 0.063 0.000 1.044 71 V CA 1.061 63.333 62.300 -0.047 0.000 1.036 71 V CB -1.011 30.686 31.823 -0.211 0.000 0.664 71 V HN 0.704 nan 8.190 nan 0.000 0.453 72 Y N -2.235 118.176 120.300 0.185 0.000 2.972 72 Y HA 0.716 5.267 4.550 0.001 0.000 0.387 72 Y C -1.054 174.728 175.900 -0.198 0.000 1.212 72 Y CA -2.088 56.014 58.100 0.003 0.000 1.147 72 Y CB 0.261 38.683 38.460 -0.063 0.000 1.561 72 Y HN 0.087 nan 8.280 nan 0.000 0.454 73 E N 0.790 120.929 120.200 -0.103 0.000 2.212 73 E HA 0.707 5.058 4.350 0.001 0.000 0.268 73 E C -1.225 175.365 176.600 -0.017 0.000 0.902 73 E CA -0.997 55.227 56.400 -0.292 0.000 0.779 73 E CB 2.183 31.509 29.700 -0.623 0.000 1.172 73 E HN 0.715 nan 8.360 nan 0.000 0.409 74 S N 2.239 117.907 115.700 -0.053 0.000 2.595 74 S HA 0.418 4.888 4.470 0.001 0.000 0.270 74 S C -2.939 171.548 174.600 -0.189 0.000 1.145 74 S CA -1.281 56.728 58.200 -0.319 0.000 0.825 74 S CB 1.263 64.200 63.200 -0.438 0.000 1.107 74 S HN 0.126 nan 8.310 nan 0.000 0.461 75 P HA 0.374 nan 4.420 nan 0.000 0.272 75 P C -1.025 176.365 177.300 0.150 0.000 1.223 75 P CA -0.135 62.872 63.100 -0.155 0.000 0.784 75 P CB 0.429 31.978 31.700 -0.251 0.000 0.923 76 A N 2.385 125.343 122.820 0.230 0.000 2.445 76 A HA 0.392 4.713 4.320 0.001 0.000 0.242 76 A C 1.614 179.380 177.584 0.302 0.000 1.075 76 A CA 0.420 52.657 52.037 0.334 0.000 0.777 76 A CB -0.406 18.708 19.000 0.190 0.000 1.013 76 A HN 0.591 nan 8.150 nan 0.000 0.493 77 A N 1.239 124.274 122.820 0.359 0.000 1.972 77 A HA -0.106 4.215 4.320 0.001 0.000 0.219 77 A C 1.649 179.491 177.584 0.431 0.000 1.169 77 A CA 2.053 54.297 52.037 0.345 0.000 0.635 77 A CB -0.546 18.657 19.000 0.338 0.000 0.810 77 A HN 0.877 nan 8.150 nan 0.000 0.446 78 E N 0.307 120.737 120.200 0.384 0.000 2.209 78 E HA -0.146 4.205 4.350 0.001 0.000 0.196 78 E C 1.195 178.057 176.600 0.436 0.000 0.993 78 E CA 1.464 58.139 56.400 0.458 0.000 0.819 78 E CB -0.065 29.813 29.700 0.298 0.000 0.745 78 E HN 0.627 nan 8.360 nan 0.000 0.477 79 D N -0.698 119.885 120.400 0.305 0.000 2.490 79 D HA -0.040 4.601 4.640 0.001 0.000 0.244 79 D C 1.686 178.119 176.300 0.220 0.000 0.979 79 D CA 0.345 54.492 54.000 0.246 0.000 0.924 79 D CB -0.160 40.730 40.800 0.151 0.000 1.075 79 D HN 0.153 nan 8.370 nan 0.000 0.488 80 E N 1.034 121.334 120.200 0.166 0.000 2.085 80 E HA -0.148 4.202 4.350 0.001 0.000 0.194 80 E C 1.794 178.420 176.600 0.043 0.000 0.994 80 E CA 0.995 57.453 56.400 0.095 0.000 0.801 80 E CB 0.062 29.803 29.700 0.067 0.000 0.743 80 E HN 0.118 nan 8.360 nan 0.000 0.453 81 A N -0.502 122.337 122.820 0.032 0.000 2.172 81 A HA -0.091 4.230 4.320 0.001 0.000 0.216 81 A C 1.082 178.350 177.584 -0.528 0.000 1.154 81 A CA 0.728 52.597 52.037 -0.280 0.000 0.701 81 A CB -0.244 18.445 19.000 -0.518 0.000 0.789 81 A HN 0.306 nan 8.150 nan 0.000 0.465 82 F N -1.322 118.616 119.950 -0.019 0.000 2.698 82 F HA 0.396 4.924 4.527 0.001 0.000 0.304 82 F C 1.545 177.363 175.800 0.030 0.000 1.108 82 F CA 0.267 58.262 58.000 -0.008 0.000 1.263 82 F CB 0.509 39.524 39.000 0.024 0.000 1.013 82 F HN 0.272 nan 8.300 nan 0.000 0.532 83 G N 1.011 109.880 108.800 0.114 0.000 2.143 83 G HA2 -0.331 3.629 3.960 0.001 0.000 0.248 83 G HA3 -0.331 3.629 3.960 0.001 0.000 0.248 83 G C -0.234 174.743 174.900 0.128 0.000 0.991 83 G CA -0.141 45.030 45.100 0.120 0.000 0.689 83 G HN 0.480 nan 8.290 nan 0.000 0.522 84 N N 0.477 119.260 118.700 0.137 0.000 2.546 84 N HA 0.481 5.222 4.740 0.001 0.000 0.238 84 N C 0.406 175.969 175.510 0.089 0.000 0.984 84 N CA -0.471 52.644 53.050 0.108 0.000 0.935 84 N CB 0.967 39.526 38.487 0.120 0.000 1.122 84 N HN 0.395 nan 8.380 nan 0.000 0.510 85 E N 1.080 121.328 120.200 0.079 0.000 2.548 85 E HA 0.006 4.357 4.350 0.001 0.000 0.206 85 E C 0.275 176.924 176.600 0.082 0.000 1.005 85 E CA 0.089 56.536 56.400 0.079 0.000 0.951 85 E CB 0.465 30.271 29.700 0.176 0.000 1.035 85 E HN 0.477 nan 8.360 nan 0.000 0.470 86 E N 0.946 121.185 120.200 0.066 0.000 2.153 86 E HA -0.066 4.284 4.350 0.001 0.000 0.194 86 E C 0.264 176.897 176.600 0.056 0.000 0.988 86 E CA 0.823 57.261 56.400 0.064 0.000 0.811 86 E CB 0.094 29.821 29.700 0.046 0.000 0.746 86 E HN 0.101 nan 8.360 nan 0.000 0.466 87 N N 0.088 118.812 118.700 0.039 0.000 2.399 87 N HA 0.284 5.025 4.740 0.001 0.000 0.295 87 N C -1.143 174.368 175.510 0.002 0.000 1.048 87 N CA -0.353 52.715 53.050 0.031 0.000 0.886 87 N CB 2.267 40.776 38.487 0.036 0.000 1.185 87 N HN -0.195 nan 8.380 nan 0.000 0.487 88 V N 1.550 121.465 119.914 0.002 0.000 2.604 88 V HA 0.442 4.562 4.120 0.001 0.000 0.305 88 V C -0.028 176.068 176.094 0.003 0.000 1.043 88 V CA -0.698 61.579 62.300 -0.038 0.000 0.888 88 V CB 1.984 33.779 31.823 -0.048 0.000 0.995 88 V HN 0.761 nan 8.190 nan 0.000 0.429 89 E N 2.401 122.631 120.200 0.049 0.000 2.433 89 E HA 0.462 4.812 4.350 0.001 0.000 0.273 89 E C -1.609 175.060 176.600 0.114 0.000 0.950 89 E CA -1.094 55.359 56.400 0.089 0.000 0.796 89 E CB 1.549 31.326 29.700 0.129 0.000 1.330 89 E HN 0.456 nan 8.360 nan 0.000 0.455 90 W N 0.706 122.082 121.300 0.126 0.000 2.190 90 W HA 0.326 4.986 4.660 0.001 0.000 0.330 90 W C -0.563 175.908 176.519 -0.081 0.000 1.299 90 W CA -0.114 57.222 57.345 -0.014 0.000 1.215 90 W CB 0.543 29.870 29.460 -0.221 0.000 1.147 90 W HN 0.331 nan 8.180 nan 0.000 0.563 91 F N 2.478 122.325 119.950 -0.172 0.000 2.480 91 F HA 0.422 4.950 4.527 0.001 0.000 0.329 91 F C -0.559 174.997 175.800 -0.408 0.000 1.091 91 F CA -1.378 56.478 58.000 -0.239 0.000 0.972 91 F CB 0.852 39.563 39.000 -0.482 0.000 1.150 91 F HN 0.118 nan 8.300 nan 0.000 0.467 92 Y N 0.291 120.631 120.300 0.067 0.000 2.462 92 Y HA 0.431 4.982 4.550 0.001 0.000 0.346 92 Y C 0.018 175.910 175.900 -0.015 0.000 0.976 92 Y CA -1.014 57.094 58.100 0.014 0.000 1.044 92 Y CB 2.172 40.615 38.460 -0.028 0.000 1.230 92 Y HN 0.407 nan 8.280 nan 0.000 0.455 93 S N 3.560 119.334 115.700 0.123 0.000 2.457 93 S HA 0.657 5.127 4.470 0.001 0.000 0.289 93 S C -0.782 173.819 174.600 0.003 0.000 1.163 93 S CA -0.374 57.866 58.200 0.066 0.000 1.078 93 S CB -0.197 63.036 63.200 0.056 0.000 0.987 93 S HN 0.516 nan 8.310 nan 0.000 0.482 94 I N 4.473 125.006 120.570 -0.063 0.000 2.509 94 I HA 0.439 4.610 4.170 0.001 0.000 0.293 94 I C -0.772 175.144 176.117 -0.335 0.000 1.020 94 I CA -0.958 60.182 61.300 -0.267 0.000 1.088 94 I CB 2.198 39.943 38.000 -0.424 0.000 1.267 94 I HN 0.253 nan 8.210 nan 0.000 0.430 95 V N 6.296 125.981 119.914 -0.382 0.000 2.370 95 V HA 0.421 4.541 4.120 0.001 0.000 0.283 95 V C -0.566 175.293 176.094 -0.391 0.000 1.023 95 V CA -0.407 61.742 62.300 -0.252 0.000 0.857 95 V CB 1.166 32.919 31.823 -0.117 0.000 0.985 95 V HN 0.366 nan 8.190 nan 0.000 0.443 96 F N 2.483 122.408 119.950 -0.043 0.000 2.492 96 F HA 0.752 5.280 4.527 0.001 0.000 0.327 96 F C 0.642 176.392 175.800 -0.084 0.000 1.079 96 F CA -0.748 57.208 58.000 -0.074 0.000 0.967 96 F CB 1.548 40.494 39.000 -0.091 0.000 1.169 96 F HN 0.518 nan 8.300 nan 0.000 0.472 97 A N 2.352 125.227 122.820 0.092 0.000 2.366 97 A HA 0.235 4.556 4.320 0.001 0.000 0.272 97 A C 1.090 178.627 177.584 -0.079 0.000 1.135 97 A CA -0.496 51.542 52.037 0.001 0.000 0.804 97 A CB 0.584 19.582 19.000 -0.003 0.000 1.064 97 A HN 0.843 nan 8.150 nan 0.000 0.499 98 Q N 1.893 121.577 119.800 -0.194 0.000 2.152 98 Q HA -0.236 4.104 4.340 0.001 0.000 0.206 98 Q C 1.898 177.698 176.000 -0.334 0.000 0.985 98 Q CA 2.246 57.806 55.803 -0.405 0.000 0.863 98 Q CB -0.253 27.872 28.738 -1.022 0.000 0.904 98 Q HN 1.005 nan 8.270 nan 0.000 0.422 99 K N 0.159 120.455 120.400 -0.173 0.000 2.280 99 K HA -0.138 4.183 4.320 0.001 0.000 0.202 99 K C 0.812 177.392 176.600 -0.033 0.000 1.047 99 K CA 1.534 57.834 56.287 0.021 0.000 0.942 99 K CB 0.041 32.592 32.500 0.085 0.000 0.739 99 K HN -0.028 nan 8.250 nan 0.000 0.457 100 D N 0.660 121.000 120.400 -0.099 0.000 2.355 100 D HA 0.053 4.693 4.640 0.001 0.000 0.218 100 D C 1.702 177.852 176.300 -0.250 0.000 1.004 100 D CA 0.570 54.503 54.000 -0.111 0.000 0.880 100 D CB 0.293 41.063 40.800 -0.049 0.000 0.911 100 D HN 0.290 nan 8.370 nan 0.000 0.528 101 L N -1.724 119.222 121.223 -0.462 0.000 2.362 101 L HA 0.171 4.511 4.340 0.001 0.000 0.204 101 L C 0.114 176.476 176.870 -0.847 0.000 1.060 101 L CA 0.184 54.476 54.840 -0.914 0.000 0.827 101 L CB 0.229 41.345 42.059 -1.572 0.000 1.027 101 L HN -0.062 nan 8.230 nan 0.000 0.474 102 W N 0.036 121.328 121.300 -0.013 0.000 2.362 102 W HA 0.376 5.037 4.660 0.001 0.000 0.316 102 W C -1.937 174.636 176.519 0.091 0.000 1.024 102 W CA -1.753 55.621 57.345 0.049 0.000 1.270 102 W CB 0.274 29.800 29.460 0.110 0.000 1.273 102 W HN -0.254 nan 8.180 nan 0.000 0.424 103 P HA -0.304 nan 4.420 nan 0.000 0.217 103 P C 1.587 178.992 177.300 0.175 0.000 1.151 103 P CA 1.894 65.088 63.100 0.157 0.000 0.849 103 P CB 0.306 32.075 31.700 0.114 0.000 0.787 104 E N -1.226 119.096 120.200 0.204 0.000 2.481 104 E HA -0.128 4.222 4.350 0.001 0.000 0.195 104 E C 0.108 176.808 176.600 0.166 0.000 1.047 104 E CA -0.157 56.332 56.400 0.147 0.000 0.867 104 E CB -1.010 28.747 29.700 0.095 0.000 0.858 104 E HN 0.262 nan 8.360 nan 0.000 0.513 105 Y N 2.513 122.909 120.300 0.160 0.000 2.810 105 Y HA -0.071 4.480 4.550 0.001 0.000 0.332 105 Y C 0.739 176.723 175.900 0.139 0.000 1.243 105 Y CA 0.508 58.712 58.100 0.175 0.000 1.537 105 Y CB 0.559 39.156 38.460 0.228 0.000 1.265 105 Y HN -0.078 nan 8.280 nan 0.000 0.572 106 S N 3.513 119.173 115.700 -0.068 0.000 2.549 106 S HA 0.001 4.472 4.470 0.001 0.000 0.279 106 S C 0.866 175.494 174.600 0.048 0.000 1.321 106 S CA -0.768 57.420 58.200 -0.020 0.000 1.054 106 S CB 0.413 63.546 63.200 -0.111 0.000 0.899 106 S HN 0.745 nan 8.310 nan 0.000 0.497 107 D N 3.385 123.787 120.400 0.003 0.000 2.264 107 D HA -0.049 4.592 4.640 0.001 0.000 0.208 107 D C 1.716 177.971 176.300 -0.076 0.000 0.966 107 D CA 1.077 55.084 54.000 0.011 0.000 0.864 107 D CB -0.307 40.489 40.800 -0.006 0.000 0.933 107 D HN 0.617 nan 8.370 nan 0.000 0.499 108 T N 0.118 114.516 114.554 -0.260 0.000 2.833 108 T HA -0.130 4.220 4.350 0.001 0.000 0.269 108 T C 0.666 175.068 174.700 -0.496 0.000 1.054 108 T CA 0.699 62.508 62.100 -0.485 0.000 1.135 108 T CB -0.129 68.239 68.868 -0.832 0.000 0.869 108 T HN 0.094 nan 8.240 nan 0.000 0.466 109 F N 0.701 120.691 119.950 0.067 0.000 2.883 109 F HA 0.603 5.131 4.527 0.001 0.000 0.312 109 F C 1.328 177.260 175.800 0.220 0.000 1.246 109 F CA -1.601 56.480 58.000 0.136 0.000 1.238 109 F CB -0.642 38.445 39.000 0.144 0.000 1.195 109 F HN 0.019 nan 8.300 nan 0.000 0.526 110 A N 0.112 123.068 122.820 0.226 0.000 2.125 110 A HA -0.154 4.167 4.320 0.001 0.000 0.219 110 A C 1.918 179.593 177.584 0.151 0.000 1.156 110 A CA 1.480 53.622 52.037 0.175 0.000 0.671 110 A CB -0.325 18.730 19.000 0.092 0.000 0.794 110 A HN 0.420 nan 8.150 nan 0.000 0.459 111 N N 0.489 119.287 118.700 0.163 0.000 2.280 111 N HA 0.032 4.772 4.740 0.001 0.000 0.192 111 N C -0.784 174.790 175.510 0.107 0.000 1.109 111 N CA 0.034 53.152 53.050 0.113 0.000 0.855 111 N CB 0.047 38.591 38.487 0.095 0.000 0.974 111 N HN 0.349 nan 8.380 nan 0.000 0.482 112 D N 1.334 121.826 120.400 0.155 0.000 2.443 112 D HA 0.093 4.733 4.640 0.001 0.000 0.239 112 D C 0.993 177.296 176.300 0.007 0.000 1.136 112 D CA 0.728 54.790 54.000 0.103 0.000 0.879 112 D CB 0.920 41.837 40.800 0.194 0.000 1.195 112 D HN 0.206 nan 8.370 nan 0.000 0.443 113 T N -1.441 113.124 114.554 0.019 0.000 2.812 113 T HA 0.704 5.054 4.350 0.001 0.000 0.294 113 T C -0.778 173.960 174.700 0.063 0.000 1.159 113 T CA -1.054 61.061 62.100 0.026 0.000 1.008 113 T CB 1.181 70.071 68.868 0.037 0.000 1.289 113 T HN 0.283 nan 8.240 nan 0.000 0.514 114 L N 0.278 121.573 121.223 0.122 0.000 2.438 114 L HA 0.710 5.051 4.340 0.001 0.000 0.270 114 L C -1.002 176.009 176.870 0.235 0.000 0.972 114 L CA -0.493 54.456 54.840 0.181 0.000 0.831 114 L CB 1.899 44.088 42.059 0.216 0.000 1.273 114 L HN 0.984 nan 8.230 nan 0.000 0.405 115 E N 3.195 123.505 120.200 0.182 0.000 2.187 115 E HA 0.609 4.960 4.350 0.001 0.000 0.268 115 E C -1.470 175.239 176.600 0.181 0.000 0.896 115 E CA -0.322 56.168 56.400 0.151 0.000 0.766 115 E CB 2.089 31.840 29.700 0.085 0.000 1.142 115 E HN 0.627 nan 8.360 nan 0.000 0.408 116 T N 2.402 117.070 114.554 0.189 0.000 2.769 116 T HA 0.279 4.629 4.350 0.001 0.000 0.306 116 T C -1.613 173.172 174.700 0.142 0.000 1.400 116 T CA -0.640 61.566 62.100 0.176 0.000 1.007 116 T CB 1.437 70.425 68.868 0.200 0.000 1.392 116 T HN 0.499 nan 8.240 nan 0.000 0.500 117 E N 1.290 121.573 120.200 0.139 0.000 2.191 117 E HA 0.668 5.018 4.350 0.001 0.000 0.274 117 E C -0.800 175.862 176.600 0.105 0.000 0.948 117 E CA -0.650 55.839 56.400 0.149 0.000 0.802 117 E CB 1.817 31.654 29.700 0.229 0.000 1.137 117 E HN 0.408 nan 8.360 nan 0.000 0.397 118 I N 3.649 124.258 120.570 0.065 0.000 2.569 118 I HA 0.294 4.465 4.170 0.001 0.000 0.290 118 I C -2.424 173.614 176.117 -0.131 0.000 1.088 118 I CA -2.464 58.802 61.300 -0.056 0.000 1.047 118 I CB 2.443 40.413 38.000 -0.050 0.000 1.237 118 I HN 0.281 nan 8.210 nan 0.000 0.421 119 P HA 0.092 nan 4.420 nan 0.000 0.274 119 P C 0.378 177.684 177.300 0.011 0.000 1.231 119 P CA -0.067 62.684 63.100 -0.581 0.000 0.790 119 P CB 1.248 32.438 31.700 -0.850 0.000 0.951 120 E N 2.197 122.511 120.200 0.191 0.000 2.147 120 E HA -0.278 4.073 4.350 0.001 0.000 0.199 120 E C 1.968 178.676 176.600 0.181 0.000 1.005 120 E CA 1.606 58.216 56.400 0.350 0.000 0.810 120 E CB -0.069 29.931 29.700 0.500 0.000 0.736 120 E HN 0.423 nan 8.360 nan 0.000 0.460 121 R N -0.777 119.761 120.500 0.064 0.000 2.170 121 R HA -0.193 4.148 4.340 0.001 0.000 0.242 121 R C 1.385 177.579 176.300 -0.177 0.000 1.145 121 R CA 1.797 57.851 56.100 -0.077 0.000 0.984 121 R CB -0.622 29.558 30.300 -0.200 0.000 0.869 121 R HN 0.276 nan 8.270 nan 0.000 0.455 122 Y N 1.049 121.328 120.300 -0.035 0.000 2.511 122 Y HA 0.297 4.847 4.550 0.001 0.000 0.279 122 Y C 0.564 176.411 175.900 -0.087 0.000 1.157 122 Y CA -0.177 57.886 58.100 -0.061 0.000 1.300 122 Y CB 0.447 38.857 38.460 -0.083 0.000 1.052 122 Y HN -0.069 nan 8.280 nan 0.000 0.529 123 L N 1.650 122.881 121.223 0.012 0.000 2.322 123 L HA 0.407 4.748 4.340 0.001 0.000 0.279 123 L C -0.278 176.538 176.870 -0.091 0.000 1.036 123 L CA -0.681 54.045 54.840 -0.191 0.000 0.807 123 L CB 1.487 43.190 42.059 -0.594 0.000 1.226 123 L HN 0.129 nan 8.230 nan 0.000 0.433 124 E N 1.811 121.918 120.200 -0.156 0.000 2.331 124 E HA 0.343 4.694 4.350 0.001 0.000 0.275 124 E C -1.235 175.336 176.600 -0.049 0.000 0.895 124 E CA -1.167 55.250 56.400 0.029 0.000 0.753 124 E CB 2.043 31.759 29.700 0.026 0.000 1.216 124 E HN 0.143 nan 8.360 nan 0.000 0.434 125 K N 1.792 122.277 120.400 0.141 0.000 2.511 125 K HA 0.143 4.464 4.320 0.001 0.000 0.280 125 K C -0.213 176.384 176.600 -0.004 0.000 1.008 125 K CA 0.430 56.773 56.287 0.093 0.000 1.050 125 K CB 0.683 33.275 32.500 0.153 0.000 0.889 125 K HN 0.682 nan 8.250 nan 0.000 0.484 126 A N 0.000 122.792 122.820 -0.046 0.000 2.254 126 A HA 0.000 4.321 4.320 0.001 0.000 0.244 126 A CA 0.000 52.010 52.037 -0.044 0.000 0.836 126 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486